bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate

C48H40N2O8 — CID 57150342

IUPACbis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate
SMILESCN1CC(Oc2ccc(C(=O)c3ccccc3)cc2)c2ccccc2C1OC(=O)C(=O)OC1c2ccccc2C(Oc2ccc(C(=O)c3ccccc3)cc2)CN1C
InChIInChI=1S/C48H40N2O8/c1-49-29-41(55-35-25-21-33(22-26-35)43(51)31-13-5-3-6-14-31)37-17-9-11-19-39(37)45(49)57-47(53)48(54)58-46-40-20-12-10-18-38(40)42(30-50(46)2)56-36-27-23-34(24-28-36)44(52)32-15-7-4-8-16-32/h3-28,41-42,45-46H,29-30H2,1-2H3
InChIKeyVTRBMUVBPZDKDE-UHFFFAOYSA-N
MW772.85 g/mol
LogP8.06
Rot. Bonds10

About bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate

bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate (PubChem CID 57150342) has the molecular formula C48H40N2O8 and a molecular weight of 772.85 g/mol. Its IUPAC name is bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate.

Molecular Properties

Compound Namebis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate
PubChem CID57150342
Molecular FormulaC48H40N2O8
Molecular Weight772.85 g/mol
Exact Mass772.28
IUPAC Namebis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate
SMILESCN1CC(Oc2ccc(C(=O)c3ccccc3)cc2)c2ccccc2C1OC(=O)C(=O)OC1c2ccccc2C(Oc2ccc(C(=O)c3ccccc3)cc2)CN1C
InChIInChI=1S/C48H40N2O8/c1-49-29-41(55-35-25-21-33(22-26-35)43(51)31-13-5-3-6-14-31)37-17-9-11-19-39(37)45(49)57-47(53)48(54)58-46-40-20-12-10-18-38(40)42(30-50(46)2)56-36-27-23-34(24-28-36)44(52)32-15-7-4-8-16-32/h3-28,41-42,45-46H,29-30H2,1-2H3
InChIKeyVTRBMUVBPZDKDE-UHFFFAOYSA-N
XLogP8.06
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.85
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate?
The IUPAC name of bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate (CID 57150342) is bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate.
What is the SMILES notation for bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate?
The canonical SMILES for bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate is CN1CC(Oc2ccc(C(=O)c3ccccc3)cc2)c2ccccc2C1OC(=O)C(=O)OC1c2ccccc2C(Oc2ccc(C(=O)c3ccccc3)cc2)CN1C.
What is the InChIKey of bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate?
The InChIKey is VTRBMUVBPZDKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2O8/c1-49-29-41(55-35-25-21-33(22-26-35)43(51)31-13-5-3-6-14-31)37-17-9-11-19-39(37)45(49)57-47(53)48(54)58-46-40-20-12-10-18-38(40)42(30-50(46)2)56-36-27-23-34(24-28-36)44(52)32-15-7-4-8-16-32/h3-28,41-42,45-46H,29-30H2,1-2H3.
What are the key properties of bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate?
bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate has a molecular weight of 772.85 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate is sourced from PubChem (CID 57150342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).